Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
This study has applied the theoretical framework of conceptual metaphor theory to the analysis of the source and target domains of metaphors that are used in two English nineteenth century sonnets, both written by contemporaneous female poets. The quantitative and qualitative results of the textual analysis have clearly revealed that Elizabeth Barrett Browning’s sonnet 23 centres around the conceptual mapping of the journey of love and life with that of possession. In contrast, Christina Rossetti’s sonnet Remember tackles the central conceptual mapping of death as a journey in relation to its further experiential connections. In addition, the application of conceptual metaphor theory in identifying the frequencies and densities of metap
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Development and population expansion have the lion's share of driving up the fuel cost. Biodiesel has considerable attention as a renewable, ecologically friendly and alternative fuel source. In this study, CaO nanocatalyst is produced from mango leaves as a catalysis for the transesterification of waste cooking oil (WCO) to biodiesel. The mango tree is a perennial plant, and its fruit holds significant economic worth due to its abundance of vitamins and minerals. This plant has a wide geographical range and its leaves can be utilized without any negative impact on its growth and yield. An analysis was conducted to determine the calcium content in the fallen leaves, revealing a significant quantity of calcium that holds potential fo
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Biosorption is an effective method to remove toxic metals from wastewaters. In this study biosorption of lead and chromium ions from solution was studied using Citrobacter freundii and Citrobacter kosari isolated from industrial wastewater. The experimental results showed that optimum grwoth temperature for both bacteria is 30oC and the optimum pH is 7 &6 for C. freundii and C. kosari respectively. While the optimum incubation period to remove Pb and Cr for C. freundii and C. kosari is 4 days and 3days respectively. Also the biosorption of Pb and Cr in mixed culture of bacteria and mixed culture of Pb and Cr was investigated. Result indicate that uptake of Cr and Pb for C.freundii, C. kosari and in mixes culture of both bacteria is 58%, 53%
... Show MoreThis study was performed by using the unsaturated polyester resin as matrix to the
composite materials with the rice husk as reinforced materials . The research included study
of wear test on the composite material The results show that the, wear is increased with the
increase of applied load and distance slipping and also with time increase . moreover the
shows that the higher value wear rate( 1.91gm/cm) from the load (20) N and the higher value
wear rate (1.43gm/cm) from the higher distance (4cm) and from the higher time (6min) higher
wear rate (5.33gm/cm).
The haplotype association analysis has been proposed to capture the collective behavior of sets of variants by testing the association of each set instead of individual variants with the disease.Such an analysis typically involves a list of unphased multiple-locus genotypes with potentially sparse frequencies in cases and controls.It starts with inferring haplotypes from genotypes followed by a haplotype co-classification and marginal screening for disease-associated haplotypes.Unfortunately,phasing uncertainty may have a strong effects on the haplotype co-classification and therefore on the accuracy of predicting risk haplotypes.Here,to address the issue,we propose an alternative approach:In Stage 1,we select potential risk genotypes inste
... Show MoreA new spectrophotometric method for individual and simultaneous determination of cefixime and cephalexin depending on the first and second derivative mode techniques. The first and second derivative spectra of these compounds permitted individual and simultaneous determination of cefixime and cephalexin in concentration interval of (4– 24μg.ml-1 ) by measuring the amplitude of peak-to-base line, pea to peak at certain wavelengths and the area under peak at selected spectrum intervals. The methods showed reasonable precision and accuracy and have been applied to determine cefixime and cephalexin in two different pharmaceutical preparations.
In this research a computational simulation has been carried out on the design and properties of the electrostatic mirror and a mathematical expression has been suggested to represent the axial potential of an electrostatic mirror. The electron beam path using the Bimurzaev technique had been investigated as mirror trajectory with the aid of Runge – Kutta method. The spherical and chromatic aberration coefficients of mirror has computed and normalized in terms of the focal length. The choice of the mirror depends on the operational requirements. The Electrode shape of mirror two electrodes has been determined by using package SIMION computer program. Computations have shown that the suggested potentials giv
... Show MoreThe aim of this paper is determine the concentration of the organic oxygen in some organic compounds (Aldehydes ) by the derivative neutron activation analysis technique, and the derivative of the oxygen by the nitrogen equivalent toit and the irradiation of anew sample in flounce (1.73*106 n.cm-2.s-1) by the neutron generator .Then the calculation of the radioactivity which is done by using NaI(Tl) . After that we determine the concentration of nitrogen by calibration curve that includes nitrogen compounds which have apparent chemical and physical characteristics .For comparison the result is done by using keldal method.